4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C23H26N2O3S2 — CID 41087169

IUPAC4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H26N2O3S2/c1-4-14-25-20-13-12-18(17(2)3)16-21(20)29-23(25)24-22(26)11-8-15-30(27,28)19-9-6-5-7-10-19/h4-7,9-10,12-13,16-17H,1,8,11,14-15H2,2-3H3/b24-23-
InChIKeyPOBXBRFQDZDIIA-VHXPQNKSSA-N
MW442.61 g/mol
LogP4.69
Rot. Bonds8

About 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 41087169) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID41087169
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Name4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H26N2O3S2/c1-4-14-25-20-13-12-18(17(2)3)16-21(20)29-23(25)24-22(26)11-8-15-30(27,28)19-9-6-5-7-10-19/h4-7,9-10,12-13,16-17H,1,8,11,14-15H2,2-3H3/b24-23-
InChIKeyPOBXBRFQDZDIIA-VHXPQNKSSA-N
XLogP4.69
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407011
4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40699842
4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 25407015
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043831
4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 41087309
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 43944910

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 41087169) is 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is POBXBRFQDZDIIA-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-4-14-25-20-13-12-18(17(2)3)16-21(20)29-23(25)24-22(26)11-8-15-30(27,28)19-9-6-5-7-10-19/h4-7,9-10,12-13,16-17H,1,8,11,14-15H2,2-3H3/b24-23-.
What are the key properties of 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 442.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 41087169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).